2-cyclopentyl-1-{4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 391269
• Molecular Formular: C18H30N4O
• Molecular Mass: 318.457
• Monoisotopic Mass: 318.2419616
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(C(=O)CC2CCCC2)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)C(=O)CC1CCCC1)C
• InChI: InChI=1S/C18H30N4O/c1-14(2)11-16-13-22(20-19-16)17-7-9-21(10-8-17)18(23)12-15-5-3-4-6-15/h13-15,17H,3-12H2,1-2H3
• InChIKey: AHRDZNBZJALFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-1-{4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-cyclopentyl-1-{4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(cyclopentylacetyl)-4-(4-isobutyl-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6949542
• LogD (pH = 7.4): 2.6949592
• Log P: 2.6949594
• Molar Refractivity: 102.585 cm^3
• Polarizability: 35.398582 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -3.18
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5